Lessons learned about steered molecular dynamics simulations and free energy calculations
The calculation of free energy profiles is central in understanding differential enzymatic activity, for instance, involving chemical reactions that require QM-MM tools, ligand migration, and conformational rearrangements that can be modeled using classical potentials. The use of steered molecular d...
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| Autores principales: | Boubeta, F.M., Contestín García, R.M., Lorenzo, E.N., Boechi, L., Estrin, D., Sued, M., Arrar, M. |
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| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_17470277_v_n_p_Boubeta |
| Aporte de: |
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